(4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole

C25H23NO3 — CID 101040559

IUPAC(4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C(C2OC2(c2ccccc2)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C25H23NO3/c1-27-17-21-22(18-11-5-2-6-12-18)28-24(26-21)23-25(29-23,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-23H,17H2,1H3/t21-,22-,23?/m0/s1
InChIKeyOBJPQALQTYZPRD-OJSMNCEXSA-N
MW385.46 g/mol
LogP4.51
Rot. Bonds6

About (4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole

(4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 101040559) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID101040559
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C(C2OC2(c2ccccc2)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C25H23NO3/c1-27-17-21-22(18-11-5-2-6-12-18)28-24(26-21)23-25(29-23,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-23H,17H2,1H3/t21-,22-,23?/m0/s1
InChIKeyOBJPQALQTYZPRD-OJSMNCEXSA-N
XLogP4.51
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole (CID 101040559) is (4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole is COC[C@@H]1N=C(C2OC2(c2ccccc2)c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is OBJPQALQTYZPRD-OJSMNCEXSA-N. The full InChI is InChI=1S/C25H23NO3/c1-27-17-21-22(18-11-5-2-6-12-18)28-24(26-21)23-25(29-23,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-23H,17H2,1H3/t21-,22-,23?/m0/s1.
What are the key properties of (4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 385.46 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101040559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).